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[(10R,11S,13R,14R,15S)-11-[3-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoyl]oxy-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e02deecb-2c0a-469c-b49b-a8de3f5a1a15
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,13R,14R,15S)-11-[3-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoyl]oxy-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C(C(O1)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@H](O1)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C75H52O48/c76-22-1-14(2-23(77)42(22)86)65(103)112-12-33-50(94)61-63(120-71(109)20-10-30(84)47(91)53(97)37(20)35-18(69(107)118-61)8-28(82)45(89)51(35)95)74(115-33)123-67(105)16-5-26(80)44(88)32(6-16)114-60-41-40(56(100)57(101)58(60)102)39-17(7-27(81)49(93)55(39)99)68(106)113-13-34-59(117-73(41)111)62-64(75(116-34)122-66(104)15-3-24(78)43(87)25(79)4-15)121-72(110)21-11-31(85)48(92)54(98)38(21)36-19(70(108)119-62)9-29(83)46(90)52(36)96/h1-11,33-34,50,59,61-64,74-102H,12-13H2/t33-,34-,50-,59-,61+,62+,63-,64-,74+,75-/m1/s1
InChI Key BGCNHJGZQJKBNH-ONLYDNLESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H52O48
Molecular Weight 1721.20 g/mol
Exact Mass 1720.1628034 g/mol
Topological Polar Surface Area (TPSA) 811.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11S,13R,14R,15S)-11-[3-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoyl]oxy-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.10% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.73% 91.49%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.53% 97.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.43% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.98% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.07% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.75% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 89.34% 94.45%
CHEMBL3194 P02766 Transthyretin 89.34% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.24% 96.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.91% 80.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.07% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.49% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 86.42% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.98% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.62% 99.23%
CHEMBL2581 P07339 Cathepsin D 85.16% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.97% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.66% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.05% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.68% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 83.59% 92.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.05% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.51% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.36% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.19% 95.78%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.18% 83.57%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.47% 89.34%
CHEMBL4208 P20618 Proteasome component C5 80.23% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Rosa henryi

Cross-Links

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PubChem 16157736
LOTUS LTS0219210
wikiData Q104935391